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January 28, 2026
C5H8N2O
Datos Químicos de C5H8N2O
ID
13173
Molecular Scaffold
gBQ@@eJuT@@
Molecular Formula
C5H8N2O
Elemental Composition %
C: 31.25%
H: 50%
O: 6.25%
N: 12.5%
Weight
112.132
Programa de Cálculo
G16
SMILES
N[C@H]([C@@H]1OCC1)C#N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H8N2O/c6-3-4(7)5-1-2-8-5/h4-5H,1-2,7H2/t4-,5+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
OBIHYHVKUDRLGJ-CRCLSJGQSA-N